carbamothioyl-oxalo-sulfidoazanium

C3H4N2O3S2 — CID 21284109

IUPACcarbamothioyl-oxalo-sulfidoazanium
SMILESNC(=S)[NH+]([S-])C(=O)C(=O)O
InChIInChI=1S/C3H4N2O3S2/c4-3(9)5(10)1(6)2(7)8/h5H,(H2,4,9)(H,7,8)
InChIKeyZRYJSMGXKKFHLQ-UHFFFAOYSA-N
MW180.21 g/mol
LogP-2.81
Rot. Bonds

About carbamothioyl-oxalo-sulfidoazanium

carbamothioyl-oxalo-sulfidoazanium (PubChem CID 21284109) has the molecular formula C3H4N2O3S2 and a molecular weight of 180.21 g/mol. Its IUPAC name is carbamothioyl-oxalo-sulfidoazanium.

Molecular Properties

Compound Namecarbamothioyl-oxalo-sulfidoazanium
PubChem CID21284109
Molecular FormulaC3H4N2O3S2
Molecular Weight180.21 g/mol
Exact Mass179.97
IUPAC Namecarbamothioyl-oxalo-sulfidoazanium
SMILESNC(=S)[NH+]([S-])C(=O)C(=O)O
InChIInChI=1S/C3H4N2O3S2/c4-3(9)5(10)1(6)2(7)8/h5H,(H2,4,9)(H,7,8)
InChIKeyZRYJSMGXKKFHLQ-UHFFFAOYSA-N
XLogP-2.81
TPSA84.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-2.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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CID 22007323
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carbamic acid;plumbane
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carbamic acid;cobalt
CID 87314881
carbamic acid;copper
CID 87387020
carbamic acid;iridium
CID 58983452
hydrogen peroxide;urea;zinc
CID 161338139
carbamic acid fluoride
CID 169488270
guanidine;oxalic acid
CID 18421375
lithium;hydride;oxamic acid
CID 173115003

Frequently Asked Questions

What is the IUPAC name of carbamothioyl-oxalo-sulfidoazanium?
The IUPAC name of carbamothioyl-oxalo-sulfidoazanium (CID 21284109) is carbamothioyl-oxalo-sulfidoazanium.
What is the SMILES notation for carbamothioyl-oxalo-sulfidoazanium?
The canonical SMILES for carbamothioyl-oxalo-sulfidoazanium is NC(=S)[NH+]([S-])C(=O)C(=O)O.
What is the InChIKey of carbamothioyl-oxalo-sulfidoazanium?
The InChIKey is ZRYJSMGXKKFHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O3S2/c4-3(9)5(10)1(6)2(7)8/h5H,(H2,4,9)(H,7,8).
What are the key properties of carbamothioyl-oxalo-sulfidoazanium?
carbamothioyl-oxalo-sulfidoazanium has a molecular weight of 180.21 g/mol, XLogP of -2.81, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioyl-oxalo-sulfidoazanium is sourced from PubChem (CID 21284109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).